Carbon-13C (Predicted)

Basic Info

FADB-China IDP0296
Molecular NameCarbon-13C
Basis for prediction Sulphur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.0000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)None
2D StructureNo image
SMILESC
CFM-ID 3.0 (Copy SMILES to the website's input box)URL Link
Update DateJul 30, 2019 14:16

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9766
Human Intestinal AbsorptionHIA+0.9907
Caco-2 PermeabilityCaco2+0.7407
P-glycoprotein SubstrateNon-substrate0.8420
P-glycoprotein InhibitorNon-inhibitor0.9751
Non-inhibitor0.9839
Renal Organic Cation TransporterNon-inhibitor0.9158
Distribution
Subcellular localizationLysosome0.6352
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7952
CYP450 2D6 SubstrateNon-substrate0.8462
CYP450 3A4 SubstrateNon-substrate0.7982
CYP450 1A2 InhibitorNon-inhibitor0.9103
CYP450 2C9 InhibitorNon-inhibitor0.9626
CYP450 2D6 InhibitorNon-inhibitor0.9758
CYP450 2C19 InhibitorNon-inhibitor0.9783
CYP450 3A4 InhibitorNon-inhibitor0.9862
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9175
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9482
Non-inhibitor0.9738
AMES ToxicityNon AMES toxic0.9732
CarcinogensCarcinogens 0.6995
Fish ToxicityLow FHMT0.6105
Tetrahymena Pyriformis ToxicityLow TPT0.7136
Honey Bee ToxicityHigh HBT0.8235
BiodegradationReady biodegradable0.6385
Acute Oral ToxicityIII0.7149
Carcinogenicity (Three-class)Non-required0.4942

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.9297LogS
Caco-2 Permeability1.5354LogPapp, cm/s
Rat Acute Toxicity1.5641LD50, mol/kg
Fish Toxicity2.2150pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.3468pIGC50, ug/L

References

TitleData Sources
Source OpenFoodTox, IARC Carcinogens Group 2B, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals
PubChem LinkURL Link